1-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile

C14H15BrN2O — CID 113456041

IUPAC1-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile
SMILESCC1(C)CCC(C#N)(Cc2cncc(Br)c2)C1=O
InChIInChI=1S/C14H15BrN2O/c1-13(2)3-4-14(9-16,12(13)18)6-10-5-11(15)8-17-7-10/h5,7-8H,3-4,6H2,1-2H3
InChIKeyORXAZFKEWXTALF-UHFFFAOYSA-N
MW307.19 g/mol
LogP3.29
Rot. Bonds2

About 1-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile

1-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile (PubChem CID 113456041) has the molecular formula C14H15BrN2O and a molecular weight of 307.19 g/mol. Its IUPAC name is 1-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile.

Molecular Properties

Compound Name1-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile
PubChem CID113456041
Molecular FormulaC14H15BrN2O
Molecular Weight307.19 g/mol
Exact Mass306.04
IUPAC Name1-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile
SMILESCC1(C)CCC(C#N)(Cc2cncc(Br)c2)C1=O
InChIInChI=1S/C14H15BrN2O/c1-13(2)3-4-14(9-16,12(13)18)6-10-5-11(15)8-17-7-10/h5,7-8H,3-4,6H2,1-2H3
InChIKeyORXAZFKEWXTALF-UHFFFAOYSA-N
XLogP3.29
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,3-dimethyl-1-[(4-methylphenyl)methyl]-2-oxocyclopentane-1-carbonitrile;molecular iodine
CID 157419162
1-[(5-bromo-3-pyridinyl)methyl]cyclohexane-1-carbonitrile
CID 104812885
3,3-dimethyl-2-oxo-1-[[4-(trifluoromethyl)phenyl]methyl]cyclopentane-1-carbonitrile
CID 79867211
3-acetyl-3-[(5-bromo-3-pyridinyl)methyl]oxolan-2-one
CID 103343750
1-[(5-chloro-2-fluorophenyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile
CID 103051034
1-[(5-bromo-3-pyridinyl)methyl]-4,4-dimethylcycloheptan-1-ol
CID 113454948
1-[1-[(5-bromo-3-pyridinyl)methyl]cyclopropyl]-N-methylethanamine
CID 106797713
1-[(3-bromophenyl)methyl]-2-oxocyclohexane-1-carbonitrile
CID 65395655
1-(1-aminocyclopropyl)-2-(5-bromo-3-pyridinyl)ethanone
CID 116576762
1-[(5-bromo-3-pyridinyl)methyl]-4-(2-methylbutan-2-yl)cyclohexan-1-amine
CID 104802710
2-(5-bromo-3-pyridinyl)-1-(2-methylthiolan-2-yl)ethanol
CID 105126484
1-[(5-bromo-3-pyridinyl)methyl]-2,4,4-trimethylcyclopentan-1-ol
CID 106663888

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile?
The IUPAC name of 1-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile (CID 113456041) is 1-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile.
What is the SMILES notation for 1-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile?
The canonical SMILES for 1-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile is CC1(C)CCC(C#N)(Cc2cncc(Br)c2)C1=O.
What is the InChIKey of 1-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile?
The InChIKey is ORXAZFKEWXTALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O/c1-13(2)3-4-14(9-16,12(13)18)6-10-5-11(15)8-17-7-10/h5,7-8H,3-4,6H2,1-2H3.
What are the key properties of 1-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile?
1-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile has a molecular weight of 307.19 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethyl-2-oxocyclopentane-1-carbonitrile is sourced from PubChem (CID 113456041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).